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- Group Seminar and Journal Club 2017 - NEW!
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- Group Seminars and Journal Clubs - 2016
- Installing PyMol from MacPorts
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- MIPGen
- Small Molecule Dihedrals Parametrization
- Gaussian 09 and Antechamber12
- Organic solvent boxes
- Parametrize new ligands for AMBER and CHARMM
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2014. The Fenna–Matthews–Olson Protein Revisited: A Fully Polarizable (TD)DFT/MM Description. ChemPhysChem. 15:3194–3204. Abstract
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2015. Limits and potentials of quantum chemical methods in modelling photosynthetic antennae. Phys. Chem. Chem. Phys.. :-. Abstract
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2014. Exploring the structural basis of the selective inhibition of monoamine oxidase A by dicarbonitrile aminoheterocycles: Role of Asn181 and Ile335 validated by spectroscopic and computational studies. Biochimica Biophysica Acta – Proteins Proteinomics. 1844
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2015. Assessing the Suitability of the Multilevel Strategy for the Conformational Analysis of Small Ligands. The Journal of Physical Chemistry B. 119:1164-1172. Abstract